N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate

C61H70F2N8O10 — CID 159080345

IUPACN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(OCc2ccccn2)c1)C(O)[C@@H]1NCCN(Cc2ccccc2)C1=O.CC(=O)N[C@@H](Cc1cc(F)cc(OCc2ccccn2)c1)[C@H](O)[C@H]1C(=O)N(Cc2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C33H39FN4O6.C28H31FN4O4/c1-22(39)36-28(18-24-16-25(34)19-27(17-24)43-21-26-12-8-9-13-35-26)30(40)29-31(41)37(20-23-10-6-5-7-11-23)14-15-38(29)32(42)44-33(2,3)4;1-19(34)32-25(15-21-13-22(29)16-24(14-21)37-18-23-9-5-6-10-30-23)27(35)26-28(36)33(12-11-31-26)17-20-7-3-2-4-8-20/h5-13,16-17,19,28-30,40H,14-15,18,20-21H2,1-4H3,(H,36,39);2-10,13-14,16,25-27,31,35H,11-12,15,17-18H2,1H3,(H,32,34)/t28-,29-,30-;25-,26-,27?/m00/s1
InChIKeyKATVVWCZFHOLSD-YUKRPCCNSA-N
MW1113.27 g/mol
LogP6.06
Rot. Bonds20

About N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate

N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate (PubChem CID 159080345) has the molecular formula C61H70F2N8O10 and a molecular weight of 1113.27 g/mol. Its IUPAC name is N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound NameN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate
PubChem CID159080345
Molecular FormulaC61H70F2N8O10
Molecular Weight1113.27 g/mol
Exact Mass1112.52
IUPAC NameN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(OCc2ccccn2)c1)C(O)[C@@H]1NCCN(Cc2ccccc2)C1=O.CC(=O)N[C@@H](Cc1cc(F)cc(OCc2ccccn2)c1)[C@H](O)[C@H]1C(=O)N(Cc2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C33H39FN4O6.C28H31FN4O4/c1-22(39)36-28(18-24-16-25(34)19-27(17-24)43-21-26-12-8-9-13-35-26)30(40)29-31(41)37(20-23-10-6-5-7-11-23)14-15-38(29)32(42)44-33(2,3)4;1-19(34)32-25(15-21-13-22(29)16-24(14-21)37-18-23-9-5-6-10-30-23)27(35)26-28(36)33(12-11-31-26)17-20-7-3-2-4-8-20/h5-13,16-17,19,28-30,40H,14-15,18,20-21H2,1-4H3,(H,36,39);2-10,13-14,16,25-27,31,35H,11-12,15,17-18H2,1H3,(H,32,34)/t28-,29-,30-;25-,26-,27?/m00/s1
InChIKeyKATVVWCZFHOLSD-YUKRPCCNSA-N
XLogP6.06
TPSA225.09 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.27
LogP ≤ 56.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate with MolForge

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Related Compounds

N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(2-pyridin-3-ylethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide
CID 11533720
N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[4-(2-oxopyrrolidin-1-yl)butoxy]phenyl]-1-hydroxypropan-2-yl]acetamide
CID 70328248
tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-propoxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-(3-fluoro-5-prop-2-enoxyphenyl)-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate
CID 123923470
N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]phenyl]-1-hydroxypropan-2-yl]acetamide
CID 11620694
tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate
CID 158582333
tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-propylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate
CID 159379878
N-[(1R,2S)-1-[(3S)-1-benzyl-2-oxopiperidin-3-yl]-3-[3-fluoro-5-(pyridin-4-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide
CID 58096255
N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(4-fluorophenyl)methoxy]phenyl]propan-2-yl]acetamide
CID 70327938
tert-butyl (2S)-4-benzyl-2-[(1S,2S)-2-(dibenzylamino)-3-(3-fluoro-5-prop-2-enoxyphenyl)-1-hydroxypropyl]-3-oxopiperazine-1-carboxylate;tert-butyl 4-benzyl-3-oxopiperazine-1-carboxylate;(2R)-2-(dibenzylamino)-3-(3-fluoro-5-prop-2-enoxyphenyl)propan-1-ol
CID 158606925
tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-benzyl-3-oxopiperazine-1-carboxylate
CID 70327646
tert-butyl (2S)-2-[(1S,2S)-2-amino-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2S)-2-(dibenzylamino)-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-3-oxopiperazine-1-carboxylate;molecular hydrogen
CID 162110692
N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]propan-2-yl]acetamide
CID 70327943

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate?
The IUPAC name of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate (CID 159080345) is N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate?
The canonical SMILES for N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate is CC(=O)N[C@@H](Cc1cc(F)cc(OCc2ccccn2)c1)C(O)[C@@H]1NCCN(Cc2ccccc2)C1=O.CC(=O)N[C@@H](Cc1cc(F)cc(OCc2ccccn2)c1)[C@H](O)[C@H]1C(=O)N(Cc2ccccc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate?
The InChIKey is KATVVWCZFHOLSD-YUKRPCCNSA-N. The full InChI is InChI=1S/C33H39FN4O6.C28H31FN4O4/c1-22(39)36-28(18-24-16-25(34)19-27(17-24)43-21-26-12-8-9-13-35-26)30(40)29-31(41)37(20-23-10-6-5-7-11-23)14-15-38(29)32(42)44-33(2,3)4;1-19(34)32-25(15-21-13-22(29)16-24(14-21)37-18-23-9-5-6-10-30-23)27(35)26-28(36)33(12-11-31-26)17-20-7-3-2-4-8-20/h5-13,16-17,19,28-30,40H,14-15,18,20-21H2,1-4H3,(H,36,39);2-10,13-14,16,25-27,31,35H,11-12,15,17-18H2,1H3,(H,32,34)/t28-,29-,30-;25-,26-,27?/m00/s1.
What are the key properties of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate?
N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate has a molecular weight of 1113.27 g/mol, XLogP of 6.06, 20 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 159080345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).